1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C₁₁H₇F₃N₂O₂CAS 98534-81-7256.18 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₇F₃N₂O₂
Molar mass: 256.18 g/mol
Exact mass: 256.0460 Da
Melting point: 132–134 °C
logP: 2.59Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

98534-81-7

SMILES

O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F

InChIKey

SMPJBTIFNUUWGQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(trifluoromethyl)-
1-Phenyl-5-trifluoromethylpyrazole-4-carboxylic acid
1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid

Work with 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-674 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-14-167 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid142818-03-967 % similar 5-Methyl-1-phenylpyrazole-4-carboxylic acid91138-00-060 % similar Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate112055-34-259 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-058 % similar 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid116344-17-354 % similar 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-19-651 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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